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Data for gas-phase species are obtained from ab initio electronic structure calculations. In most cases, the data were obtained from Bond Additivity Correction calculations (at either the MP4(SDTQ) or G2 level of theory). Data from coupled-cluster calculations and from literature sources are also included in cases where the BAC methods are either not applicable or have not yet been developed.

Access to gas-phase data normally begins with the gas-phase search page. The search page is structured so that you enter element symbols in a search field and submit your search request. Instructions for entering and submitting valid search requests are provided. Alternatively, you may select from a list of gas-phase molecules by using the gas-phase selection page. Either method allows you to collect results in a virtual Cart, from which you can select data to be downloaded, or enter into an equilibrium calculation.

To see an example of the gas-phase data that are available without having to use either the normal database search or selection pages, click on one of the following links:

NOTE: Data for gas-phase species are the results of calculations at a specific level of theory, not a critical review of the literature.